Ultrafast Soft X-ray Probing of Gas Phase Molecular Dynamics

Gühr, Markus

doi:10.1080/08940886.2016.1220272

Cited by 4 publications

(3 citation statements)

References 33 publications

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“…Soft XES on gaseous samples will remain challenging due to the inherently unfavourable fluorescence yields for the light elements and low sample number densities. However, the development of higher repetition rate and higher flux FELs [79] will undoubtedly be an enormous benefit for such experiments, particularly for achieving sufficient flux levels that the photon bandwidth for fully exploiting resonant measurements and further suppressing satellite contributions. While this work shows that photon and electron-based excitation methods can be used for recovering similar information on the electronic structure of molecules, for future time-resolved XES measurements, photon-based excitation schemes will the main choice.…”

Section: Implications For Chemical Dynamicsmentioning

confidence: 99%

Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

Ingle¹,

Banerjee²,

Bacellar³

et al. 2022

J. Phys. B: At. Mol. Opt. Phys.

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We report on the C K-edge x-ray absorption spectra and the resonant (RXES) and non-resonant (NXES) x-ray emission spectra of ethylene, allene and butadiene in the gas phase. The RXES and NXES show clear differences for the different molecules. Overall both types of spectra are more structured for ethylene and allene, than for butadiene. Using density functional theory–restricted open shell configuration interaction single calculations, we simulate the spectra with remarkable agreement with the experiment. We identify the spectral features as being due to transitions involving localised 1s orbitals. For allene, there are distinct spectral bands that reflect transitions predominantly from either the central or terminal carbon atoms. These results are discussed in the context of ultrafast x-ray studies aimed at detecting the passage through conical intersections in polyatomic molecules.

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Section: Implications For Chemical Dynamicsmentioning

confidence: 99%

Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

Ingle¹,

Banerjee²,

Bacellar³

et al. 2022

J. Phys. B: At. Mol. Opt. Phys.

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“…Several X-ray techniques for tracking excited state molecular dynamics have emerged in the recent years. 7 In all such experiments, the photoactive molecule is initially excited by means of an optical pulse, populating a valence electronic state, and the excited state electronic structure is then probed by a delayed soft X-ray pulse. Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy is used to probe resonant core-to-valence excitations.…”

Section: Introductionmentioning

confidence: 99%

Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

et al. 2020

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“…Recently, the use of X-ray techniques for obtaining excitedstate molecular dynamics has grown considerably. 8 In these experiments, a molecular target is excited optically, creating a valence electronic state wave-packet. After some delay, the excited state electronic structure is probed by an Xray pulse.…”

Section: Introductionmentioning

confidence: 99%

X-ray linear and non-linear spectroscopy of the ESCA molecule

Nenov

Segatta

Bruner

et al. 2019

The Journal of Chemical Physics

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Linear and non-linear X-ray spectroscopy hold the promise to provide a complementary tool to the available ample body of THz to UV spectroscopic techniques, disclosing information about the electronic structure and the dynamics of a large variety of systems, spanning from transition metals to organic molecules. While experimental free electron laser (FEL) facilities continue to develop, theory may take the lead in modeling and inspiring new cutting edge experiments, paving the way to their future use. As an example, the not-yet-available two-dimensional coherent X-ray spectroscopy (2DCXS), conceptually similar to 2D-NMR, is expected to provide a wealth of information about molecular structure and dynamics with an umprecedented level of detail. In the present contribution, we focus on the simulation of linearand non-linear (2DCXS) spectra of the ESCA molecule. The molecule has four inequivalent carbon K-edges, and has been widely used as a benchmark for photoelectron spectroscopy. Two theoretical approaches for the computation of the system manifold of states, namely TDDFT and RASSCF/RASPT2, are compared, and the possible signals that may appear in a 2DCXS experiment and their origin are surveyed.

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Ultrafast Soft X-ray Probing of Gas Phase Molecular Dynamics

Cited by 4 publications

References 33 publications

Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections

X-ray linear and non-linear spectroscopy of the ESCA molecule

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